iterations/neb0_image08_iter46_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:37:07
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.215 0.488- 5 1.64 6 1.65
2 0.555 0.457 0.401- 6 1.63 8 1.65
3 0.333 0.355 0.673- 7 1.64 5 1.65
4 0.365 0.589 0.542- 7 1.66 8 1.66
5 0.334 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.601 0.306 0.444- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.297 0.516 0.675- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.504 0.605 0.453- 16 1.48 17 1.49 2 1.65 4 1.66
9 0.334 0.105 0.669- 5 1.48
10 0.216 0.223 0.486- 5 1.49
11 0.662 0.241 0.325- 6 1.48
12 0.698 0.320 0.556- 6 1.49
13 0.149 0.537 0.669- 7 1.49
14 0.352 0.573 0.800- 7 1.49
15 0.333 0.834 0.416- 18 0.74
16 0.480 0.681 0.328- 8 1.48
17 0.605 0.672 0.540- 8 1.49
18 0.320 0.821 0.487- 15 0.74
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470829710 0.215298880 0.487644290
0.555028330 0.457157950 0.400792900
0.332616290 0.355353630 0.673251500
0.364927420 0.589105360 0.542433560
0.334184300 0.220979550 0.577573270
0.601121210 0.306431000 0.443606710
0.296817480 0.515729830 0.674795550
0.504316110 0.605103590 0.453107350
0.333896770 0.104908810 0.669462420
0.216216030 0.223185780 0.486364480
0.662048120 0.241048090 0.325206470
0.697859250 0.319867700 0.556255290
0.149479910 0.536590110 0.668580850
0.351920140 0.573458620 0.800490080
0.332810950 0.834296300 0.415896280
0.480103530 0.681183990 0.328473490
0.605429720 0.672166180 0.539874550
0.320480840 0.820652600 0.487248940
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47082971 0.21529888 0.48764429
0.55502833 0.45715795 0.40079290
0.33261629 0.35535363 0.67325150
0.36492742 0.58910536 0.54243356
0.33418430 0.22097955 0.57757327
0.60112121 0.30643100 0.44360671
0.29681748 0.51572983 0.67479555
0.50431611 0.60510359 0.45310735
0.33389677 0.10490881 0.66946242
0.21621603 0.22318578 0.48636448
0.66204812 0.24104809 0.32520647
0.69785925 0.31986770 0.55625529
0.14947991 0.53659011 0.66858085
0.35192014 0.57345862 0.80049008
0.33281095 0.83429630 0.41589628
0.48010353 0.68118399 0.32847349
0.60542972 0.67216618 0.53987455
0.32048084 0.82065260 0.48724894
position of ions in cartesian coordinates (Angst):
4.70829710 2.15298880 4.87644290
5.55028330 4.57157950 4.00792900
3.32616290 3.55353630 6.73251500
3.64927420 5.89105360 5.42433560
3.34184300 2.20979550 5.77573270
6.01121210 3.06431000 4.43606710
2.96817480 5.15729830 6.74795550
5.04316110 6.05103590 4.53107350
3.33896770 1.04908810 6.69462420
2.16216030 2.23185780 4.86364480
6.62048120 2.41048090 3.25206470
6.97859250 3.19867700 5.56255290
1.49479910 5.36590110 6.68580850
3.51920140 5.73458620 8.00490080
3.32810950 8.34296300 4.15896280
4.80103530 6.81183990 3.28473490
6.05429720 6.72166180 5.39874550
3.20480840 8.20652600 4.87248940
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3752855E+03 (-0.1427683E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -2886.45613280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16827770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00714829
eigenvalues EBANDS = -265.69746804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.28546228 eV
energy without entropy = 375.27831399 energy(sigma->0) = 375.28307952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3715885E+03 (-0.3578844E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -2886.45613280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16827770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00554158
eigenvalues EBANDS = -637.28439205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.69693156 eV
energy without entropy = 3.69138998 energy(sigma->0) = 3.69508437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1003596E+03 (-0.1000221E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -2886.45613280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16827770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01549157
eigenvalues EBANDS = -737.65398984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.66271624 eV
energy without entropy = -96.67820781 energy(sigma->0) = -96.66788010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4404008E+01 (-0.4393900E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -2886.45613280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16827770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02076386
eigenvalues EBANDS = -742.06326990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.06672401 eV
energy without entropy = -101.08748788 energy(sigma->0) = -101.07364530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8620211E-01 (-0.8616408E-01)
number of electron 49.9999924 magnetization
augmentation part 2.6936309 magnetization
Broyden mixing:
rms(total) = 0.22610E+01 rms(broyden)= 0.22601E+01
rms(prec ) = 0.27648E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -2886.45613280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16827770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02035121
eigenvalues EBANDS = -742.14905936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15292612 eV
energy without entropy = -101.17327733 energy(sigma->0) = -101.15970986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8610390E+01 (-0.3076206E+01)
number of electron 49.9999936 magnetization
augmentation part 2.1244790 magnetization
Broyden mixing:
rms(total) = 0.11872E+01 rms(broyden)= 0.11868E+01
rms(prec ) = 0.13203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1867
1.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -2988.08771297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96221502
PAW double counting = 3141.93971986 -3080.31624218
entropy T*S EENTRO = 0.01949412
eigenvalues EBANDS = -637.23397988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.54253570 eV
energy without entropy = -92.56202982 energy(sigma->0) = -92.54903374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8717704E+00 (-0.1676694E+00)
number of electron 49.9999937 magnetization
augmentation part 2.0392453 magnetization
Broyden mixing:
rms(total) = 0.48063E+00 rms(broyden)= 0.48056E+00
rms(prec ) = 0.58580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.1086 1.4420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -3014.33994320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11400401
PAW double counting = 4836.73352327 -4775.22737524
entropy T*S EENTRO = 0.01693961
eigenvalues EBANDS = -612.14188408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67076531 eV
energy without entropy = -91.68770491 energy(sigma->0) = -91.67641184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3809009E+00 (-0.5658335E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0585751 magnetization
Broyden mixing:
rms(total) = 0.16299E+00 rms(broyden)= 0.16298E+00
rms(prec ) = 0.22318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.1854 1.1098 1.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -3030.23596818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41917008
PAW double counting = 5596.94008710 -5535.44285399
entropy T*S EENTRO = 0.01536539
eigenvalues EBANDS = -597.15963515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28986443 eV
energy without entropy = -91.30522982 energy(sigma->0) = -91.29498623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8440208E-01 (-0.1279128E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0601735 magnetization
Broyden mixing:
rms(total) = 0.43111E-01 rms(broyden)= 0.43088E-01
rms(prec ) = 0.87228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5931
2.4709 1.0916 1.0916 1.7183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -3046.16548814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41665286
PAW double counting = 5890.89459676 -5829.45109490
entropy T*S EENTRO = 0.01532959
eigenvalues EBANDS = -582.08942885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20546236 eV
energy without entropy = -91.22079195 energy(sigma->0) = -91.21057222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9810514E-02 (-0.4677048E-02)
number of electron 49.9999936 magnetization
augmentation part 2.0497224 magnetization
Broyden mixing:
rms(total) = 0.30700E-01 rms(broyden)= 0.30688E-01
rms(prec ) = 0.53917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6746
2.5373 2.5373 0.9612 1.1685 1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -3056.48181012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82066783
PAW double counting = 5903.91142328 -5842.48207164
entropy T*S EENTRO = 0.01570051
eigenvalues EBANDS = -572.15353203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19565184 eV
energy without entropy = -91.21135235 energy(sigma->0) = -91.20088535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.5479504E-02 (-0.1673494E-02)
number of electron 49.9999936 magnetization
augmentation part 2.0587701 magnetization
Broyden mixing:
rms(total) = 0.19400E-01 rms(broyden)= 0.19390E-01
rms(prec ) = 0.33046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6503
2.7555 2.0820 1.8538 0.9359 1.1373 1.1373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -3057.65073872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69831453
PAW double counting = 5804.22290082 -5742.74037939
entropy T*S EENTRO = 0.01560463
eigenvalues EBANDS = -570.92080355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20113135 eV
energy without entropy = -91.21673598 energy(sigma->0) = -91.20633289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2127073E-02 (-0.2757190E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0582628 magnetization
Broyden mixing:
rms(total) = 0.12981E-01 rms(broyden)= 0.12981E-01
rms(prec ) = 0.21389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8092
3.7384 2.5590 2.0430 0.9507 1.0662 1.1536 1.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -3060.43683629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80386143
PAW double counting = 5832.49802482 -5771.01725818
entropy T*S EENTRO = 0.01558458
eigenvalues EBANDS = -568.24060512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20325842 eV
energy without entropy = -91.21884300 energy(sigma->0) = -91.20845328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4275113E-02 (-0.3589791E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0534437 magnetization
Broyden mixing:
rms(total) = 0.63585E-02 rms(broyden)= 0.63498E-02
rms(prec ) = 0.10342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7691
4.0085 2.3678 2.3678 0.9610 1.1379 1.1379 1.0859 1.0859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -3062.64331843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85123662
PAW double counting = 5845.49394431 -5784.01797394
entropy T*S EENTRO = 0.01564179
eigenvalues EBANDS = -566.08103421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20753353 eV
energy without entropy = -91.22317532 energy(sigma->0) = -91.21274746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2305123E-02 (-0.5314893E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0545480 magnetization
Broyden mixing:
rms(total) = 0.29675E-02 rms(broyden)= 0.29663E-02
rms(prec ) = 0.58165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9877
5.7790 2.7502 2.4194 1.6384 0.9274 1.0964 1.0964 1.0910 1.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -3062.84433728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84462255
PAW double counting = 5844.20707055 -5782.72825978
entropy T*S EENTRO = 0.01563736
eigenvalues EBANDS = -565.87854238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20983866 eV
energy without entropy = -91.22547602 energy(sigma->0) = -91.21505111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2670503E-02 (-0.3398969E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0546504 magnetization
Broyden mixing:
rms(total) = 0.23490E-02 rms(broyden)= 0.23484E-02
rms(prec ) = 0.36074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9163
6.0860 2.7611 2.3196 1.8863 0.9300 0.9300 1.0859 1.0859 1.0393 1.0393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -3063.13583621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84353078
PAW double counting = 5843.97110413 -5782.49433007
entropy T*S EENTRO = 0.01564364
eigenvalues EBANDS = -565.58659176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21250916 eV
energy without entropy = -91.22815280 energy(sigma->0) = -91.21772371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7359785E-03 (-0.5957225E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0550748 magnetization
Broyden mixing:
rms(total) = 0.88939E-03 rms(broyden)= 0.88878E-03
rms(prec ) = 0.19501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0872
7.0201 3.4040 2.6154 2.0776 1.5286 1.0951 1.0951 1.1282 1.1282 0.9333
0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -3063.04244706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83511960
PAW double counting = 5839.93685526 -5778.45848843
entropy T*S EENTRO = 0.01563385
eigenvalues EBANDS = -565.67388869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21324514 eV
energy without entropy = -91.22887899 energy(sigma->0) = -91.21845642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.8558991E-03 (-0.1193949E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0551106 magnetization
Broyden mixing:
rms(total) = 0.12230E-02 rms(broyden)= 0.12225E-02
rms(prec ) = 0.15952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0238
7.1970 3.6096 2.5821 2.1613 1.6952 1.0469 1.0469 1.1068 1.1068 0.9034
0.9147 0.9147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -3063.00268331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83221372
PAW double counting = 5840.25340422 -5778.77492101
entropy T*S EENTRO = 0.01562183
eigenvalues EBANDS = -565.71170681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21410104 eV
energy without entropy = -91.22972286 energy(sigma->0) = -91.21930831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8843433E-04 (-0.6004134E-06)
number of electron 49.9999936 magnetization
augmentation part 2.0550776 magnetization
Broyden mixing:
rms(total) = 0.79737E-03 rms(broyden)= 0.79733E-03
rms(prec ) = 0.10350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1225
7.5286 4.1371 2.7294 2.5417 1.7729 1.2496 1.2496 1.1569 1.1569 1.1026
1.1026 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -3062.99195913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83184445
PAW double counting = 5839.78539746 -5778.30694570
entropy T*S EENTRO = 0.01562788
eigenvalues EBANDS = -565.72212477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21418947 eV
energy without entropy = -91.22981735 energy(sigma->0) = -91.21939877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) :-0.1259806E-03 (-0.4749421E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0548569 magnetization
Broyden mixing:
rms(total) = 0.84195E-03 rms(broyden)= 0.84104E-03
rms(prec ) = 0.10742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0486
7.5831 4.4491 2.6230 2.6230 1.7468 1.1845 1.1845 1.1572 1.1572 1.3196
0.9605 0.9605 0.9219 0.8095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -3062.98832818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83231264
PAW double counting = 5839.84003914 -5778.36174189
entropy T*S EENTRO = 0.01563653
eigenvalues EBANDS = -565.72620403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21431545 eV
energy without entropy = -91.22995198 energy(sigma->0) = -91.21952763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3899878E-05 (-0.3147352E-06)
number of electron 49.9999936 magnetization
augmentation part 2.0548569 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.53881914
-Hartree energ DENC = -3062.98800378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83230087
PAW double counting = 5840.20328687 -5778.72499253
entropy T*S EENTRO = 0.01563284
eigenvalues EBANDS = -565.72651394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21431935 eV
energy without entropy = -91.22995219 energy(sigma->0) = -91.21953030
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6945 2 -79.7112 3 -79.7202 4 -79.6291 5 -93.1244
6 -93.1131 7 -93.1787 8 -93.1946 9 -39.6730 10 -39.6935
11 -39.6756 12 -39.6474 13 -39.7144 14 -39.6988 15 -40.4308
16 -39.7300 17 -39.7381 18 -40.4546
E-fermi : -5.7534 XC(G=0): -2.5778 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2990 2.00000
2 -23.7977 2.00000
3 -23.7226 2.00000
4 -23.1988 2.00000
5 -14.2279 2.00000
6 -13.0344 2.00000
7 -12.9664 2.00000
8 -10.9905 2.00000
9 -10.3650 2.00000
10 -9.7612 2.00000
11 -9.5348 2.00000
12 -9.2612 2.00000
13 -9.1520 2.00000
14 -8.9112 2.00000
15 -8.6632 2.00000
16 -8.4673 2.00000
17 -8.0760 2.00000
18 -7.6806 2.00000
19 -7.5785 2.00000
20 -7.1227 2.00000
21 -6.9389 2.00000
22 -6.7548 2.00000
23 -6.2482 2.00260
24 -6.1800 2.01016
25 -5.9152 1.98467
26 0.1860 0.00000
27 0.4017 0.00000
28 0.4574 0.00000
29 0.6075 0.00000
30 0.7585 0.00000
31 1.2949 0.00000
32 1.4188 0.00000
33 1.4723 0.00000
34 1.5334 0.00000
35 1.7698 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2994 2.00000
2 -23.7983 2.00000
3 -23.7231 2.00000
4 -23.1994 2.00000
5 -14.2281 2.00000
6 -13.0346 2.00000
7 -12.9670 2.00000
8 -10.9911 2.00000
9 -10.3636 2.00000
10 -9.7627 2.00000
11 -9.5353 2.00000
12 -9.2620 2.00000
13 -9.1529 2.00000
14 -8.9113 2.00000
15 -8.6633 2.00000
16 -8.4678 2.00000
17 -8.0764 2.00000
18 -7.6815 2.00000
19 -7.5795 2.00000
20 -7.1240 2.00000
21 -6.9401 2.00000
22 -6.7559 2.00000
23 -6.2451 2.00278
24 -6.1796 2.01024
25 -5.9222 2.00087
26 0.3125 0.00000
27 0.3695 0.00000
28 0.5613 0.00000
29 0.6569 0.00000
30 0.7312 0.00000
31 0.9390 0.00000
32 1.3789 0.00000
33 1.4298 0.00000
34 1.6960 0.00000
35 1.7325 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2994 2.00000
2 -23.7982 2.00000
3 -23.7233 2.00000
4 -23.1993 2.00000
5 -14.2273 2.00000
6 -13.0351 2.00000
7 -12.9689 2.00000
8 -10.9886 2.00000
9 -10.3424 2.00000
10 -9.7612 2.00000
11 -9.5787 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.761 -0.045 -0.023 0.005 0.057 0.029 -0.006
-16.761 20.567 0.057 0.030 -0.006 -0.073 -0.037 0.008
-0.045 0.057 -10.252 0.011 -0.037 12.665 -0.014 0.049
-0.023 0.030 0.011 -10.254 0.062 -0.014 12.667 -0.082
0.005 -0.006 -0.037 0.062 -10.345 0.049 -0.082 12.789
0.057 -0.073 12.665 -0.014 0.049 -15.564 0.019 -0.067
0.029 -0.037 -0.014 12.667 -0.082 0.019 -15.567 0.111
-0.006 0.008 0.049 -0.082 12.789 -0.067 0.111 -15.731
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.157 0.080 -0.020 0.064 0.032 -0.008
0.572 0.140 0.147 0.074 -0.015 0.029 0.015 -0.003
0.157 0.147 2.269 -0.025 0.071 0.282 -0.016 0.051
0.080 0.074 -0.025 2.295 -0.123 -0.015 0.289 -0.084
-0.020 -0.015 0.071 -0.123 2.453 0.051 -0.085 0.409
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0.032 0.015 -0.016 0.289 -0.085 -0.005 0.042 -0.024
-0.008 -0.003 0.051 -0.084 0.409 0.014 -0.024 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 58.15351 1263.52133 -227.13813 -81.08332 -43.99781 -716.45312
Hartree 773.72386 1712.04781 577.22688 -59.88989 -35.69946 -468.17956
E(xc) -204.61493 -204.00554 -204.67134 -0.08701 -0.05214 -0.61319
Local -1412.91812 -3536.59690 -933.94688 139.58121 78.16788 1161.84314
n-local 14.98659 14.51676 14.99984 0.13404 0.50815 0.48409
augment 7.59578 6.95998 7.78359 0.01927 -0.03708 0.75305
Kinetic 752.15844 734.37340 754.60478 0.39401 0.57929 22.75798
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3817994 -1.6500997 -3.6081893 -0.9316751 -0.5311681 0.5923939
in kB -5.4182423 -2.6437524 -5.7809591 -1.4927087 -0.8510256 0.9491201
external PRESSURE = -4.6143179 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.365E+02 0.195E+03 0.667E+02 0.385E+02 -.213E+03 -.762E+02 -.169E+01 0.186E+02 0.942E+01 -.633E-04 -.302E-02 -.114E-02
-.113E+03 -.431E+02 0.169E+03 0.114E+03 0.447E+02 -.189E+03 -.471E+00 -.127E+01 0.193E+02 0.380E-03 -.555E-03 -.459E-03
0.635E+02 0.606E+02 -.191E+03 -.567E+02 -.663E+02 0.210E+03 -.684E+01 0.572E+01 -.183E+02 0.712E-03 -.891E-03 0.154E-02
0.985E+02 -.153E+03 0.139E+02 -.112E+03 0.163E+03 -.222E+02 0.136E+02 -.108E+02 0.834E+01 0.217E-03 0.225E-03 0.703E-03
0.120E+03 0.139E+03 -.173E+02 -.122E+03 -.141E+03 0.175E+02 0.212E+01 0.227E+01 0.630E-02 0.248E-02 -.196E-03 -.108E-02
-.171E+03 0.771E+02 0.375E+02 0.174E+03 -.773E+02 -.376E+02 -.344E+01 0.379E-02 0.112E+00 -.184E-02 -.305E-02 0.955E-03
0.109E+03 -.855E+02 -.135E+03 -.111E+03 0.868E+02 0.137E+03 0.196E+01 -.103E+01 -.288E+01 -.528E-03 -.121E-02 0.177E-02
-.809E+02 -.150E+03 0.537E+02 0.831E+02 0.153E+03 -.548E+02 -.252E+01 -.314E+01 0.125E+01 0.125E-02 0.155E-02 -.355E-03
0.101E+02 0.412E+02 -.310E+02 -.101E+02 -.438E+02 0.330E+02 -.882E-02 0.252E+01 -.202E+01 0.876E-04 -.218E-03 0.142E-04
0.463E+02 0.151E+02 0.260E+02 -.488E+02 -.151E+02 -.279E+02 0.249E+01 -.393E-01 0.193E+01 -.165E-04 -.115E-03 -.134E-03
-.316E+02 0.246E+02 0.389E+02 0.329E+02 -.261E+02 -.415E+02 -.132E+01 0.142E+01 0.258E+01 0.359E-04 -.327E-03 -.188E-03
-.460E+02 0.589E+01 -.289E+02 0.481E+02 -.571E+01 0.313E+02 -.205E+01 -.305E+00 -.236E+01 0.120E-03 -.116E-03 0.261E-03
0.511E+02 -.136E+02 -.113E+02 -.542E+02 0.140E+02 0.111E+02 0.314E+01 -.451E+00 0.116E+00 -.336E-03 0.105E-04 0.223E-03
-.531E+01 -.235E+02 -.487E+02 0.653E+01 0.247E+02 0.513E+02 -.116E+01 -.123E+01 -.269E+01 0.418E-04 0.119E-03 0.340E-03
0.786E+01 -.187E+02 0.314E+02 -.699E+01 0.199E+02 -.369E+02 -.849E+00 -.957E+00 0.510E+01 0.165E-03 0.253E-03 -.185E-03
-.127E+01 -.316E+02 0.438E+02 0.663E+00 0.333E+02 -.465E+02 0.500E+00 -.164E+01 0.276E+01 0.901E-04 0.374E-03 -.303E-03
-.396E+02 -.320E+02 -.199E+02 0.417E+02 0.334E+02 0.217E+02 -.211E+01 -.144E+01 -.183E+01 0.211E-03 0.268E-03 0.155E-03
0.163E+02 -.165E+02 -.140E+02 -.174E+02 0.155E+02 0.196E+02 0.920E+00 0.102E+01 -.510E+01 0.811E-04 0.255E-03 0.182E-03
-----------------------------------------------------------------------------------------------
-.225E+01 -.918E+01 -.158E+02 0.320E-13 0.107E-12 -.568E-13 0.225E+01 0.919E+01 0.158E+02 0.309E-02 -.665E-02 0.231E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70830 2.15299 4.87644 0.293698 0.101149 -0.099209
5.55028 4.57158 4.00793 -0.057922 0.394284 0.043706
3.32616 3.55354 6.73251 -0.063978 -0.008222 0.012504
3.64927 5.89105 5.42434 0.188863 -0.181595 0.066752
3.34184 2.20980 5.77573 -0.121934 0.039851 0.208880
6.01121 3.06431 4.43607 0.032136 -0.260539 0.028623
2.96817 5.15730 6.74796 0.178178 0.209032 -0.316334
5.04316 6.05104 4.53107 -0.330710 -0.265534 0.151063
3.33897 1.04909 6.69462 -0.040124 -0.114092 -0.008925
2.16216 2.23186 4.86364 0.026828 -0.023090 0.011376
6.62048 2.41048 3.25206 0.003723 -0.016284 0.003736
6.97859 3.19868 5.56255 -0.026661 -0.127896 0.056734
1.49480 5.36590 6.68581 0.041248 -0.018018 -0.089231
3.51920 5.73459 8.00490 0.056762 -0.028784 -0.048037
3.32811 8.34296 4.15896 0.021634 0.281133 -0.466638
4.80104 6.81184 3.28473 -0.105825 0.051564 0.045315
6.05430 6.72166 5.39875 0.063572 -0.094950 -0.039020
3.20481 8.20653 4.87249 -0.159488 0.061990 0.438705
-----------------------------------------------------------------------------------
total drift: 0.001204 0.002328 0.004684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2143193516 eV
energy without entropy= -91.2299521887 energy(sigma->0) = -91.21953030
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.214
2 1.237 2.975 0.005 4.217
3 1.237 2.970 0.005 4.212
4 1.236 2.961 0.005 4.202
5 0.674 0.959 0.306 1.940
6 0.673 0.960 0.308 1.941
7 0.672 0.950 0.299 1.921
8 0.672 0.945 0.295 1.912
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.161 0.001 0.000 0.162
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.152
18 0.160 0.001 0.000 0.161
--------------------------------------------------
tot 9.18 15.70 1.23 26.10
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 147.641
User time (sec): 146.498
System time (sec): 1.144
Elapsed time (sec): 147.944
Maximum memory used (kb): 885144.
Average memory used (kb): N/A
Minor page faults: 110680
Major page faults: 0
Voluntary context switches: 3441